ID: ALA2269149

Max Phase: Preclinical

Molecular Formula: C16H23ClO3

Molecular Weight: 298.81

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCC(CC)OC(=O)COc1ccc(Cl)cc1C

Standard InChI:  InChI=1S/C16H23ClO3/c1-4-6-7-14(5-2)20-16(18)11-19-15-9-8-13(17)10-12(15)3/h8-10,14H,4-7,11H2,1-3H3

Standard InChI Key:  ICNSSSSHMLUWSB-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 298.81

Molecular Weight (Monoisotopic): 298.1336

AlogP: 4.54

#Rotatable Bonds: 8

Polar Surface Area: 35.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.26

CX LogD: 5.26

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.66

Np Likeness Score: -0.43

References

1. Pernak J, Syguda A, Janiszewska D, Materna K, Praczyk T.  (2011)  Ionic liquids with herbicidal anions,  67  (26): [10.1016/j.tet.2011.05.016]

Source

Source(1):

• Scientific Literature